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MMsINC code: MMs02888122

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C13H16N2O3/c1-10-3-2-4-11(9-10)14-5-7-15(8-6-14)12(16)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.141 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.25792	SlogP: -0.60648	Reactive groups: 0

Topological Properties
Globularity: 0.0590005	Sterimol/B1: 2.14959	Sterimol/B2: 3.001	Sterimol/B3: 3.80785
Sterimol/B4: 6.06758	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 471.081	Positive charged surface: 285.971	Negative charged surface: 185.11	Volume: 238.375
Hydrophobic surface: 330.963	Hydrophilic surface: 140.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02888121
PUBCHEM-ZINC02457453